quantum_package/plugins/mrcepa0/dressing.irp.f

use bitmasks




 BEGIN_PROVIDER [ double precision, delta_ij, (N_states,N_det_non_ref,N_det_ref) ]
&BEGIN_PROVIDER [ double precision, delta_ii, (N_states, N_det_ref) ]
  use bitmasks
  implicit none
  integer :: i, j, i_state
  
  !mrmode : 1=mrcepa0, 2=mrsc2 add, 3=mrsc2 sub
  
  do i_state = 1, N_states
    if(mrmode == 3) then
      do i = 1, N_det_ref
        delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state) - delta_sub_ii(i,i_state)
        do j = 1, N_det_non_ref
          delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state) - delta_sub_ij(i,j,i_state)
        end do
      end do
    else if(mrmode == 2) then
      do i = 1, N_det_ref
        delta_ii(i_state,i)= delta_ii_old(i,i_state)
        do j = 1, N_det_non_ref
          delta_ij(i_state,j,i) = delta_ij_old(i,j,i_state)
        end do
      end do
    else if(mrmode == 1) then
      do i = 1, N_det_ref
        delta_ii(i_state,i)= delta_mrcepa0_ii(i,i_state)
        do j = 1, N_det_non_ref
          delta_ij(i_state,j,i) = delta_mrcepa0_ij(i,j,i_state)
        end do
      end do
    else
      stop "invalid mrmode"
    end if
  end do
  do i=1,N_det_ref
    print *, delta_ii(1,i)
  end do
  do i=1,min(N_det_non_ref,100)
    print *, delta_ij(1,i,:)
  end do
!   stop
  

END_PROVIDER




 BEGIN_PROVIDER [ integer, cepa0_shortcut, (0:N_det_non_ref+1) ]
&BEGIN_PROVIDER [ integer, det_cepa0_idx, (N_det_non_ref) ]
&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0_active, (N_int,2,N_det_non_ref) ]
&BEGIN_PROVIDER [ integer(bit_kind), det_ref_active, (N_int,2,N_det_ref) ]
&BEGIN_PROVIDER [ integer(bit_kind), active_sorb, (N_int,2) ]
&BEGIN_PROVIDER [ integer(bit_kind), det_cepa0, (N_int,2,N_det_non_ref) ]
  use bitmasks
  implicit none
  
  integer(bit_kind) :: det_noactive(N_int, 2, N_det_non_ref), nonactive_sorb(N_int,2), det(N_int, 2)
  integer i, II, j, k, n, ni, idx(N_det_non_ref), shortcut(0:N_det_non_ref+1)
  logical, external :: detEq
  
  active_sorb(:,:) = 0_8
  nonactive_sorb(:,:) = not(0_8)
  
  if(N_det_ref > 1) then
    do i=1, N_det_ref
    do k=1, N_int
      active_sorb(k,1) = ior(psi_ref(k,1,i), active_sorb(k,1))
      active_sorb(k,2) = ior(psi_ref(k,2,i), active_sorb(k,2))
      nonactive_sorb(k,1) = iand(psi_ref(k,1,i), nonactive_sorb(k,1))
      nonactive_sorb(k,2) = iand(psi_ref(k,2,i), nonactive_sorb(k,2))
    end do
    end do
    do k=1, N_int
      active_sorb(k,1) = iand(active_sorb(k,1), not(nonactive_sorb(k,1)))
      active_sorb(k,2) = iand(active_sorb(k,2), not(nonactive_sorb(k,2)))
    end do
  end if
    
  do i=1, N_det_non_ref
  do k=1, N_int
    det_noactive(k,1,i) = iand(psi_non_ref(k,1,i), not(active_sorb(k,1)))
    det_noactive(k,2,i) = iand(psi_non_ref(k,2,i), not(active_sorb(k,2))) 
  end do
  end do
  
  call sort_dets_ab(det_noactive, det_cepa0_idx, cepa0_shortcut, N_det_non_ref, N_int)
  
  do i=1,N_det_non_ref
    det_cepa0(:,:,i) = psi_non_ref(:,:,det_cepa0_idx(i))
  end do
  
  cepa0_shortcut(0) = 1
  cepa0_shortcut(1) = 1
  do i=2,N_det_non_ref
    if(.not. detEq(det_noactive(1,1,i), det_noactive(1,1,i-1), N_int)) then
      cepa0_shortcut(0) += 1
      cepa0_shortcut(cepa0_shortcut(0)) = i
    end if
  end do
  cepa0_shortcut(cepa0_shortcut(0)+1) = N_det_non_ref+1
  
  if(.true.) then 
  do i=1,cepa0_shortcut(0)
    n = cepa0_shortcut(i+1) - cepa0_shortcut(i)
    call sort_dets_ab(det_cepa0(1,1,cepa0_shortcut(i)), idx, shortcut, n, N_int)
    do k=1,n
      idx(k) = det_cepa0_idx(cepa0_shortcut(i)-1+idx(k))
    end do
    det_cepa0_idx(cepa0_shortcut(i):cepa0_shortcut(i)+n-1) = idx(:n)
  end do
  end if
  
  
  do i=1,N_det_ref
  do k=1, N_int
    det_ref_active(k,1,i) = iand(psi_ref(k,1,i), active_sorb(k,1))
    det_ref_active(k,2,i) = iand(psi_ref(k,2,i), active_sorb(k,2))
  end do
  end do
  
  do i=1,N_det_non_ref
  do k=1, N_int
    det_cepa0_active(k,1,i) = iand(psi_non_ref(k,1,det_cepa0_idx(i)), active_sorb(k,1))
    det_cepa0_active(k,2,i) = iand(psi_non_ref(k,2,det_cepa0_idx(i)), active_sorb(k,2))
  end do
  end do

  do i=1,N_det_non_ref
    if(.not. detEq(psi_non_ref(1,1,det_cepa0_idx(i)), det_cepa0(1,1,i),N_int)) stop "STOOOP"
  end do
  print *, "pre done"
END_PROVIDER



 BEGIN_PROVIDER [ double precision, delta_cas_old, (N_det_ref, N_det_ref, N_states) ]
  use bitmasks
  implicit none
  integer :: i,j,k
  double precision :: Hjk, Hki, Hij
  integer i_state, degree
  
  provide lambda_mrcc
  do i_state = 1, N_states
    !$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Hjk,Hki,degree) shared(no_mono_dressing,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
    do i=1,N_det_ref
      do j=1,i
        !call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
        delta_cas(i,j,i_state) = 0d0
        !if(no_mono_dressing .and. degree == 1) cycle
        do k=1,N_det_non_ref

          call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
          call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
          
          delta_cas(i,j,i_state) += Hjk * Hki * lambda_mrcc(i_state, k)
        end do
      end do
    end do
    !$OMP END PARALLEL DO
    do i=1,N_det_ref
    do j=1,i
        delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
    end do
    end do 
  end do
 END_PROVIDER
 
 
 BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
  use bitmasks
  implicit none
  integer :: i,j,k
  double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
  integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
  
  provide lambda_mrcc
  npres = 0
  delta_cas = 0d0
  call wall_time(wall)
  print *, "dcas ", wall
  do i_state = 1, N_states
    !$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
    do k=1,N_det_non_ref
      if(lambda_mrcc(i_state, k) == 0d0) cycle
      npre = 0
      do i=1,N_det_ref
        call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
        if(Hki /= 0d0) then
          !$OMP ATOMIC
          npres(i) += 1
          npre += 1
          ipre(npre) = i
          pre(npre) = Hki
        end if
      end do
      
      
      do i=1,npre
      do j=1,i
        !$OMP ATOMIC
        delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
      end do
      end do
    end do
    !$OMP END PARALLEL DO
    print *, npres
    npre=0
    do i=1,N_det_ref
      npre += npres(i)
    end do
    print *, npre
    !stop
    do i=1,N_det_ref
    do j=1,i
        delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
    end do
    end do 
  end do
  
  call wall_time(wall)
  print *, "dcas", wall
!   stop
 END_PROVIDER
 
 
logical function detEq(a,b,Nint)
   use bitmasks
   implicit none
   integer, intent(in) :: Nint
   integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
   integer :: ni, i
 
   detEq = .false.
   do i=1,2
   do ni=1,Nint
     if(a(ni,i) /= b(ni,i)) return
   end do
   end do
   detEq = .true.
end function

logical function isInCassd(a,Nint)
  use bitmasks
  implicit none
  integer, intent(in) :: Nint
  integer(bit_kind), intent(in) :: a(Nint,2)
  integer(bit_kind) :: inac, virt
  integer :: ni, i, deg

  
  isInCassd = .false.
  
   
  deg = 0
  do i=1,2
    do ni=1,Nint
      virt = iand(not(HF_bitmask(ni,i)), not(active_sorb(ni,i)))
      deg += popcnt(iand(virt, a(ni,i)))
      if(deg > 2) return
    end do
  end do
  
  deg = 0
  do i=1,2
    do ni=1,Nint
      inac = iand(HF_bitmask(ni,i), not(active_sorb(ni,i)))
      deg += popcnt(xor(iand(inac,a(ni,i)), inac))
      if(deg > 2) return
    end do
  end do
  
  isInCassd = .true.
end function

integer function detCmp(a,b,Nint)
   use bitmasks
   implicit none
   integer, intent(in) :: Nint
   integer(bit_kind), intent(in) :: a(Nint,2), b(Nint,2)
   integer :: ni, i
 
   detCmp = 0
   do i=1,2
   do ni=Nint,1,-1
   
     if(a(ni,i) < b(ni,i)) then
       detCmp = -1
       return
     else if(a(ni,i) > b(ni,i)) then
       detCmp = 1
       return
     end if
     
   end do
   end do
end function


integer function searchDet(dets, det, n, Nint)
  implicit none
  use bitmasks
  
  integer(bit_kind),intent(in) :: dets(Nint,2,n), det(Nint,2)
  integer, intent(in) :: nint, n
  integer :: l, h, c
  integer, external :: detCmp
  logical, external :: detEq

  !do l=1,n
  !  if(detEq(det(1,1), dets(1,1,l),Nint)) then
  !    searchDet = l
  !    return
  !  end if
  !end do
  !searchDet = -1
  !return


  l = 1
  h = n
  do while(.true.)
    searchDet = (l+h)/2
    c = detCmp(dets(1,1,searchDet), det(:,:), Nint)
    if(c == 0) return
    if(c == 1) then
      h = searchDet-1
    else
      l = searchDet+1
    end if
    if(l > h) then
      searchDet = -1
      return
    end if
    
  end do
end function


subroutine sort_det(key, idx, N_key, Nint)
  implicit none
  

  integer, intent(in)                   :: Nint, N_key
  integer(8),intent(inout)       :: key(Nint,2,N_key)
  integer,intent(out)                   :: idx(N_key)
  integer(8)                     :: tmp(Nint, 2)
  integer                               :: tmpidx,i,ni
  
  do i=1,N_key
    idx(i) = i
  end do
  
  do i=N_key/2,1,-1
    call tamiser(key, idx, i, N_key, Nint, N_key)
  end do
  
  do i=N_key,2,-1
    do ni=1,Nint
      tmp(ni,1) = key(ni,1,i)
      tmp(ni,2) = key(ni,2,i)
      key(ni,1,i) = key(ni,1,1)
      key(ni,2,i) = key(ni,2,1)
      key(ni,1,1) = tmp(ni,1)
      key(ni,2,1) = tmp(ni,2)
    enddo

    tmpidx = idx(i)
    idx(i) = idx(1)
    idx(1) = tmpidx
    call tamiser(key, idx, 1, i-1, Nint, N_key)
  end do
end subroutine 



 BEGIN_PROVIDER [ double precision, delta_mrcepa0_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_mrcepa0_ii, (N_det_ref,N_states) ]
  use bitmasks
  implicit none
  
  integer                         :: i_state, i, i_I, J, k, degree, degree2, m, l, deg, ni
  integer                         :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
  logical                         :: ok
  double precision                :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
  double precision                :: contrib, HIIi, HJk, wall
  integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
  integer(bit_kind)               :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2), sortRef(N_int,2,N_det_ref)
  integer, allocatable            :: idx_sorted_bit(:)
  integer, external               :: get_index_in_psi_det_sorted_bit, searchDet
  logical, external               :: is_in_wavefunction, detEq
  
  integer :: II, blok
  integer*8, save :: notf = 0

  call wall_time(wall)
  print *, "cepa0", wall
  provide det_cepa0_active delta_cas lambda_mrcc
  provide mo_bielec_integrals_in_map
  allocate(idx_sorted_bit(N_det))
  
  sortRef(:,:,:) = det_ref_active(:,:,:)
  call sort_det(sortRef, sortRefIdx, N_det_ref, N_int)
  
  idx_sorted_bit(:) = -1
  do i=1,N_det_non_ref
    idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
  enddo
    
  
  do i_state = 1, N_states
    delta_mrcepa0_ii(:,:) = 0d0
    delta_mrcepa0_ij(:,:,:) = 0d0

    !$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii)       &
    !$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib)       &
    !$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active)     &
    !$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
    !$OMP shared(notf,i_state, sortRef, sortRefIdx)
    do blok=1,cepa0_shortcut(0)
    do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
      do II=1,N_det_ref
        call get_excitation_degree(psi_ref(1,1,II),psi_non_ref(1,1,det_cepa0_idx(i)),degree,N_int)
        if (degree > 2 ) cycle
        
        do ni=1,N_int
          made_hole(ni,1) = iand(det_ref_active(ni,1,II), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
          made_hole(ni,2) = iand(det_ref_active(ni,2,II), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
          
          made_particle(ni,1) = iand(det_cepa0_active(ni,1,i), xor(det_cepa0_active(ni,1,i), det_ref_active(ni,1,II)))
          made_particle(ni,2) = iand(det_cepa0_active(ni,2,i), xor(det_cepa0_active(ni,2,i), det_ref_active(ni,2,II)))
        end do
      
        
  kloop: do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1 !i
          if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
          
          do ni=1,N_int
            if(iand(made_hole(ni,1), det_cepa0_active(ni,1,k)) /= 0) cycle kloop
            if(iand(made_particle(ni,1), det_cepa0_active(ni,1,k)) /= made_particle(ni,1)) cycle kloop
            if(iand(made_hole(ni,2), det_cepa0_active(ni,2,k)) /= 0) cycle kloop
            if(iand(made_particle(ni,2), det_cepa0_active(ni,2,k)) /= made_particle(ni,2)) cycle kloop
          end do
          do ni=1,N_int
            myActive(ni,1) = xor(det_cepa0_active(ni,1,k), made_hole(ni,1))
            myActive(ni,1) = xor(myActive(ni,1), made_particle(ni,1))
            myActive(ni,2) = xor(det_cepa0_active(ni,2,k), made_hole(ni,2))
            myActive(ni,2) = xor(myActive(ni,2), made_particle(ni,2))
          end do
          
          j = searchDet(sortRef, myActive, N_det_ref, N_int)
          if(j == -1) then
           cycle
          end if
          j = sortRefIdx(j)
          !$OMP ATOMIC
          notf = notf+1
          !if(i/=k .and. dabs(psi_non_ref_coef(det_cepa0_idx(i),i_state)) < dabs(psi_non_ref_coef(det_cepa0_idx(k),i_state))) cycle
!           if(dabs(lambda_mrcc(i_state,det_cepa0_idx(i))) > dabs(lambda_mrcc(i_state,det_cepa0_idx(k)))) cycle
!           if(dabs(lambda_mrcc(i_state,det_cepa0_idx(i))) == dabs(lambda_mrcc(i_state,det_cepa0_idx(k))) .and. i < k) cycle
          !if(.not. j==II .and. dabs(psi_ref_coef(II,i_state)) < dabs(psi_ref_coef(j,i_state))) cycle
          
          call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
          contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
          !$OMP ATOMIC
          delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
          
          if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
            !$OMP ATOMIC
            delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
          end if

        end do kloop
      end do
    end do
    end do
    !$OMP END PARALLEL DO
  end do
  deallocate(idx_sorted_bit)
  call wall_time(wall)
  print *, "cepa0", wall, notf
  !stop
END_PROVIDER


 BEGIN_PROVIDER [ double precision, delta_sub_ij, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_sub_ii, (N_det_ref, N_states) ]
  use bitmasks
  implicit none
  
  integer                         :: i_state, i, i_I, J, k, degree, degree2, l, deg, ni
  integer                         :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
  logical                         :: ok
  double precision                :: phase_Ji, phase_Ik, phase_Ii
  double precision                :: contrib, delta_IJk, HJk, HIk, HIl
  integer, dimension(0:2,2,2)     :: exc_Ik, exc_Ji, exc_Ii
  integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
  integer, allocatable            :: idx_sorted_bit(:)
  integer, external               :: get_index_in_psi_det_sorted_bit
  
  integer :: II, blok
  
  provide delta_cas lambda_mrcc
  allocate(idx_sorted_bit(N_det))
  idx_sorted_bit(:) = -1
  do i=1,N_det_non_ref
    idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i
  enddo
    
  do i_state = 1, N_states
    delta_sub_ij(:,:,:) = 0d0
    delta_sub_ii(:,:) = 0d0
    
    provide mo_bielec_integrals_in_map
    
    
    !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii)       &
    !$OMP private(i, J, k, degree, degree2, l, deg, ni)       &
    !$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_)     &
    !$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
    !$OMP private(det_tmp, det_tmp2, II, blok)    &
    !$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef)   &
    !$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
    do i=1,N_det_non_ref
      if(mod(i,1000) == 0) print *, i, "/", N_det_non_ref
      do J=1,N_det_ref
        call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_Ji,degree,phase_Ji,N_int)
        if(degree == -1) cycle
        
        
        do II=1,N_det_ref
          call apply_excitation(psi_ref(1,1,II),exc_Ji,det_tmp,ok,N_int)

          if(.not. ok) cycle
          l = get_index_in_psi_det_sorted_bit(det_tmp, N_int)
          if(l == 0) cycle
          l = idx_sorted_bit(l)
          
          call i_h_j(psi_ref(1,1,II), det_tmp, N_int, HIl)
          
          do k=1,N_det_non_ref
            if(lambda_mrcc(i_state, k) == 0d0) cycle
            call get_excitation(psi_ref(1,1,II),psi_non_ref(1,1,k),exc_Ik,degree2,phase_Ik,N_int)
            
            det_tmp(:,:) = 0_bit_kind
            det_tmp2(:,:) = 0_bit_kind
            
            ok = .true.
            do ni=1,N_int
              det_tmp(ni,1) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,k)), not(active_sorb(ni,1)))
              det_tmp(ni,2) = iand(xor(HF_bitmask(ni,1), psi_non_ref(ni,1,i)), not(active_sorb(ni,1)))
              ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))

              det_tmp(ni,1) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,k)), not(active_sorb(ni,2)))
              det_tmp(ni,2) = iand(xor(HF_bitmask(ni,2), psi_non_ref(ni,2,i)), not(active_sorb(ni,2)))
              ok = ok .and. (popcnt(det_tmp(ni,1)) + popcnt(det_tmp(ni,2)) == popcnt(xor(det_tmp(ni,1), det_tmp(ni,2))))
            end do
            
            if(ok) cycle
            
            
            call i_h_j(psi_ref(1,1,J), psi_non_ref(1,1,k), N_int, HJk)
            call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,k), N_int, HIk)
            if(HJk == 0) cycle
            !assert HIk == 0
            delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
            call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
            if(ok) cycle
              contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)   
            !$OMP ATOMIC
            delta_sub_ij(II, i, i_state) += contrib
            if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
              !$OMP ATOMIC
              delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
            endif
          end do
        end do
      end do
    end do
    !$OMP END PARALLEL DO
  end do
  deallocate(idx_sorted_bit)
END_PROVIDER


subroutine set_det_bit(det, p, s)
   implicit none
   integer(bit_kind),intent(inout) :: det(N_int, 2)
   integer, intent(in) :: p, s
   integer :: ni, pos
 
   ni = (p-1)/bit_kind_size + 1
   pos = mod(p-1, bit_kind_size)
   det(ni,s) = ibset(det(ni,s), pos)
end subroutine


BEGIN_PROVIDER [ double precision, h_, (N_det_ref,N_det_non_ref) ]
  integer :: i,j
  do i=1,N_det_ref
  do j=1,N_det_non_ref
    call i_h_j(psi_ref(1,1,i), psi_non_ref(1,1,j), N_int, h_(i,j))
  end do
  end do
END_PROVIDER



 BEGIN_PROVIDER [ double precision, delta_ij_older, (N_det_ref,N_det_non_ref,N_states) ]
&BEGIN_PROVIDER [ double precision, delta_ii_older, (N_det_ref,N_states) ]
  implicit none
  
  integer                         :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni
  integer                         :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s
  integer, allocatable            :: linked(:,:), blokMwen(:, :), nlink(:)
  logical                         :: ok
  double precision                :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
  double precision                :: contrib, wall, iwall, searchance(N_det_ref)
  double precision, allocatable   :: deltaMwen(:,:,:), deltaIImwen(:,:)
  integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
  integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
  integer, allocatable            :: idx_sorted_bit(:)
  integer, external               :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
  logical, external               :: is_in_wavefunction, isInCassd, detEq
  
  !    -459.6346665282306
  !    -459.6346665282306

  call wall_time(iwall)
  allocate(idx_sorted_bit(N_det))
  allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
  
  idx_sorted_bit(:) = -1
  do i=1,N_det_non_ref
    idx_sorted_bit(get_index_in_psi_det_sorted_bit(psi_non_ref(1,1,i), N_int)) = i 
  enddo
  
  
  do i_state = 1, N_states 

    delta_ii_old(:,:) = 0d0
    delta_ij_old(:,:,:) = 0d0
    searchance = 0d0
    !$OMP PARALLEL DO default(none) schedule(dynamic) private(blok,k,degree) shared(searchance,nlink,linked,blokMwen,psi_ref, det_cepa0,cepa0_shortcut, N_det_ref, N_int)
    do J = 1, N_det_ref
      nlink(J) = 0
      do blok=1,cepa0_shortcut(0)
      do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
        call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
        if(degree <= 2) then
          nlink(J) += 1
          linked(nlink(J),J) = k
          blokMwen(nlink(J),J) = blok
          searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
        end if
      end do
      end do
    end do
    !$OMP END PARALLEL DO

     
!     do i=1,cepa0_shortcut(0)
!       print *, cepa0_shortcut(i+1) -  cepa0_shortcut(i)
!     end do
    
     
    !$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_ij_old, delta_ii_old)       &
    !$OMP private(m,kk, i_I, i, J, k, degree, degree2, l, deg, ni, inac, virt)       &
    !$OMP private(ok,p1,p2,h1,h2,s1,s2, blok, wall, I_s, J_s)     &
    !$OMP private(phase_iI, phase_Ik, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv, dia_hla) &
    !$OMP private(contrib, exc_iI, exc_Ik, exc_IJ, det_tmp, det_tmp2)    &
    !$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef)   &
    !$OMP shared(i_state, lambda_mrcc, hf_bitmask, active_sorb,cepa0_shortcut,det_cepa0) &
    !$OMP shared(h_,det_cepa0_idx, linked, blokMwen, nlink, iwall, searchance)
    do i = 1 , N_det_non_ref
      if(mod(i,100) == 0) then
        call wall_time(wall)
        wall = wall-iwall
        print *, i, "/", N_det_non_ref, wall * (dfloat(N_det_non_ref) / dfloat(i)), wall, wall * (dfloat(N_det_non_ref) / dfloat(i))-wall
      end if
      
      if(lambda_mrcc(i_state, i) == 0d0) cycle
        
        
      do I_s = 1, N_det_ref
        do J_s = 1, I_s
        
          if(nlink(I_s) < nlink(J_s)) then
          !if(searchance(I_s) < searchance(J_s)) then
            i_I = I_s
            J = J_s
          else
            i_I = J_s
            J = I_s
          end if
         
          !call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,J),N_int,hJi)
          !!!!
          
          !!!!!!
          hJi = h_(J,i)
          if(hJi == 0) cycle
          hIi = h_(i_I,i)
          if(hIi == 0) cycle

          diI = hIi * lambda_mrcc(i_state, i)
          delta_JI = hJi * diI 
           
          call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,i),exc_iI,degree2,phase_iI,N_int)
          if(degree2 == -1) cycle
          !call i_h_j(psi_non_ref(1,1,i), psi_ref(1,1,i_I),N_int,hIi)
          
          do kk = 1 , nlink(i_I)
            k = linked(kk,i_I)
            blok = blokMwen(kk,i_I)
            
            !if(lambda_mrcc(i_state, det_cepa0_idx(k)) == 0d0) cycle
            
            
            call get_excitation(psi_ref(1,1,i_I),det_cepa0(1,1,k),exc_Ik,degree,phase_Ik,N_int)
            !if(degree == -1) cycle
            if(degree == -1) stop "STOP; ( linked )"
            
            
            call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
            if(.not. ok) cycle
            
            call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
            if(.not. ok) cycle
            
            if(isInCassd(det_tmp, N_int)) cycle
            
            
            l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
            if(l == -1) cycle
            l = det_cepa0_idx(cepa0_shortcut(blok)-1+l)
            !call i_h_j(det_cepa0(1,1,k), det_tmp, N_int, HiI)
            !call i_h_j(psi_non_ref(1,1,l), det_tmp, N_int, HJi)
            
            
             
              call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
              call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
              delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
              ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
              HkI = h_(i_I,det_cepa0_idx(k))
              dkI(i_state) = HkI * lambda_mrcc(i_state, det_cepa0_idx(k))
              contrib = dkI(i_state) * delta_JI
              !$OMP ATOMIC  
              delta_ij_old(i_I,l,i_state) += contrib
              if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
                !$OMP ATOMIC  
                delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
              endif
!             
              if(l == det_cepa0_idx(k)) cycle
              call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
              call get_excitation(det_tmp,det_cepa0(1,1,k),exc_IJ,degree2,phase_al,N_int)
              delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
              
              ci_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
              HkI = h_(J,l)
              dkI(i_state) = HkI * lambda_mrcc(i_state, l)
              contrib = dkI(i_state) * delta_JI
              !$OMP ATOMIC
              delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
              if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
                !$OMP ATOMIC
                delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
              end if

          enddo
        enddo
      enddo
    enddo
    !$OMP END PARALLEL DO
    
!     do i=1,N_det_non_ref
!       print *, delta_ij_old(:,i,i_state)
!     end do
!     stop
  end do
  deallocate(idx_sorted_bit)
    

!   call wall_time(wall)
!   print *, "old ", wall
END_PROVIDER

! 
!  BEGIN_PROVIDER [ double precision, delta_ij_old, (N_det_ref,N_det_non_ref,N_states) ]
! &BEGIN_PROVIDER [ double precision, delta_ii_old, (N_det_ref,N_states) ]
!   implicit none
!   
!   integer                         :: i_state, i, i_I, J, k, kk, degree, degree2, m, l, deg, ni, m2
!   integer                         :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s
!   integer, allocatable            :: linked(:,:), blokMwen(:, :), nlink(:)
!   logical                         :: ok
!   double precision                :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al, diI, hIi, hJi, delta_JI, dkI(N_states), HkI, ci_inv(N_states), dia_hla(N_states)
!   double precision                :: contrib, wall, iwall, searchance(N_det_ref)
!   double precision, allocatable   :: deltaMwen(:,:,:), deltaIImwen(:,:)
!   integer, dimension(0:2,2,2)     :: exc_iI, exc_Ik, exc_IJ
!   integer(bit_kind)               :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
!   integer, external               :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
!   logical, external               :: is_in_wavefunction, isInCassd, detEq
!   
!   !    -459.6346665282306
!   !    -459.6346665282306
! 
!   call wall_time(iwall)
!   allocate(linked(N_det_non_ref, N_det_ref), blokMwen(N_det_non_ref, N_det_ref), nlink(N_det_ref))
!   
! 
!   delta_ii_old(:,:) = 0d0
!   delta_ij_old(:,:,:) = 0d0
! 
!   searchance = 0d0
!   do J = 1, N_det_ref
!     nlink(J) = 0
!     do blok=1,cepa0_shortcut(0)
!     do k=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
!       call get_excitation_degree(psi_ref(1,1,J),det_cepa0(1,1,k),degree,N_int)
!       if(degree <= 2) then
!         nlink(J) += 1
!         linked(nlink(J),J) = k
!         blokMwen(nlink(J),J) = blok
!         searchance(J) += log(dfloat(cepa0_shortcut(blok+1) - cepa0_shortcut(blok)))
!       end if
!     end do
!     end do
!   end do
! 
!      
! 
!   do I_s = 1, N_det_ref
!     if(mod(I_s,1) == 0) then
!       call wall_time(wall)
!       wall = wall-iwall
!       print *, I_s, "/", N_det_ref, wall * (dfloat(N_det_ref) / dfloat(I_s)), wall, wall * (dfloat(N_det_ref) / dfloat(I_s))-wall
!     end if
! 
! 
!     do J_s = 1, I_s
!     
!     
!       if(searchance(I_s) < searchance(J_s)) then
!         i_I = I_s
!         J = J_s
!       else
!         i_I = J_s
!         J = I_s
!       end if
! 
!       do kk = 1 , nlink(i_I)
!         k = linked(kk,i_I)
!         blok = blokMwen(kk,i_I)
!         
!         
!         call get_excitation(psi_ref(1,1,i_I),det_cepa0(1,1,k),exc_Ik,degree,phase_Ik,N_int)
!         
!         call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
!         if(.not. ok) cycle
!         
!         
!         
!         
!         l = searchDet(det_cepa0(1,1,cepa0_shortcut(blok)), det_tmp2, cepa0_shortcut(blok+1)-cepa0_shortcut(blok), N_int)
!         if(l == -1) cycle
!         l = det_cepa0_idx(cepa0_shortcut(blok)-1+l)
!         
!         
!         
!         m = 1
!         m2 = 1
!         do while(m <= nlink(i_I) .and. m2 <= nlink(J))
!           if(linked(m, i_I) < linked(m2, J)) then
!             m += 1
!             cycle
!           else if(linked(m, i_I) > linked(m2, J)) then
!             m2 += 1
!             cycle
!           end if
!           
!           
!           i = det_cepa0_idx(linked(m,i_I))
!           m += 1
!           m2 += 1
!           
!           do i_state = 1, N_states 
!               if(lambda_mrcc(i_state, i) == 0d0) cycle
!                 
!         
!               hJi = h_(J,i)
!               if(hJi == 0) cycle
!               hIi = h_(i_I,i)
!               if(hIi == 0) cycle
!               
!               call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
!               if(.not. ok) cycle
!               
!               
!               if(isInCassd(det_tmp, N_int)) cycle
!               
!               
!               call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
!               call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
!               delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
!               ci_inv(i_state) = 1.d0 / psi_ref_coef(i_I,i_state)
!               HkI = h_(i_I,det_cepa0_idx(k))
!               dkI(i_state) = HkI * lambda_mrcc(i_state, det_cepa0_idx(k))
!               contrib = dkI(i_state) * delta_JI
!               delta_ij_old(i_I,l,i_state) += contrib
!               if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
!                 delta_ii_old(i_I,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(l,i_state)
!               endif
! !             
!               if(l == det_cepa0_idx(k)) cycle
!               call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
!               call get_excitation(det_tmp,det_cepa0(1,1,k),exc_IJ,degree2,phase_al,N_int)
!               delta_JI = hJi * hIi * lambda_mrcc(i_state, i) * phase_al * phase_Ji
!               
!               ci_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
!               HkI = h_(J,l)
!               dkI(i_state) = HkI * lambda_mrcc(i_state, l)
!               contrib = dkI(i_state) * delta_JI
!               delta_ij_old(J,det_cepa0_idx(k),i_state) += contrib
!               if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
!                 delta_ii_old(J,i_state) -= contrib * ci_inv(i_state) * psi_non_ref_coef(det_cepa0_idx(k),i_state)
!               end if
!             enddo !i_state
!           end do ! while
!         enddo !kk
!       enddo !J
!         
!     enddo !I
!       
! END_PROVIDER